Mrv0541 02241203592D          

 56 55  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0012372

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,26,28,38-39H,3-10,12,15,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,16-14-,18-17-,22-20-,28-26-/t38-,39+/m1/s1

> <INCHI_KEY>
OBGBMULZGCDYRM-LEMSCFHESA-N

> <FORMULA>
C42H72NO10P

> <MOLECULAR_WEIGHT>
781.9955

> <EXACT_MASS>
781.489384041

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
89.56649632492925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
9.46217314223271

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960156553372

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468033999178438

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
220.82080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012372

> <GENERIC_NAME>
PS(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))

$$$$